N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide

C13H11N5O3 — CID 78913198

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H11N5O3/c19-13(11-5-8(6-14-11)18(20)21)15-7-12-16-9-3-1-2-4-10(9)17-12/h1-6,14H,7H2,(H,15,19)(H,16,17)
InChIKeyJNXDAUPVUYVPEQ-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.73
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 78913198) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID78913198
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H11N5O3/c19-13(11-5-8(6-14-11)18(20)21)15-7-12-16-9-3-1-2-4-10(9)17-12/h1-6,14H,7H2,(H,15,19)(H,16,17)
InChIKeyJNXDAUPVUYVPEQ-UHFFFAOYSA-N
XLogP1.73
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
CID 125432858
N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide
CID 18105058
N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18105129
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 18126137
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 78769778
N-(1H-benzimidazol-2-ylmethyl)-3,5-dibromobenzamide
CID 103908650
N-(1H-benzimidazol-2-ylmethyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 47292714
N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxyphenyl)acetamide
CID 47008572
N-(1H-benzimidazol-2-ylmethyl)-2,5-dichloropyridine-4-carboxamide
CID 105055625
N-(1H-benzimidazol-2-ylmethyl)-2-fluorobenzamide
CID 947655
N-(1H-benzimidazol-2-ylmethyl)thiophene-2-carboxamide
CID 751095

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide (CID 78913198) is N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is JNXDAUPVUYVPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c19-13(11-5-8(6-14-11)18(20)21)15-7-12-16-9-3-1-2-4-10(9)17-12/h1-6,14H,7H2,(H,15,19)(H,16,17).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 285.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 78913198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).